REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSVYDAAAQL TADVKKDLRD SWKVWGSDKK GNGVALMTTL FADNQETIGY DATA SEQUENCE FKRLGDVSQG MANDKLRGHS ITLMYALQNF IDQLDNPDDL VCVVEKFAVN DATA SEQUENCE HITRKISAAE FGKINGPIKK VLASKNFGDK YANAWAKLVA VVQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 2 S N -0.706 115.006 115.700 0.020 0.000 2.745 2 S HA 0.507 4.975 4.470 -0.004 0.000 0.292 2 S C 1.088 175.701 174.600 0.020 0.000 1.133 2 S CA -0.255 57.963 58.200 0.029 0.000 0.998 2 S CB 1.038 64.276 63.200 0.064 0.000 1.087 2 S HN 0.177 nan 8.310 nan 0.000 0.551 3 V N 0.463 120.391 119.914 0.023 0.000 2.427 3 V HA -0.117 4.001 4.120 -0.004 0.000 0.248 3 V C 2.033 178.133 176.094 0.009 0.000 1.051 3 V CA 1.890 64.186 62.300 -0.006 0.000 1.048 3 V CB -1.369 30.449 31.823 -0.008 0.000 0.666 3 V HN 0.894 nan 8.190 nan 0.000 0.456 4 Y N 1.531 121.800 120.300 -0.051 0.000 2.181 4 Y HA -0.235 4.313 4.550 -0.003 0.000 0.288 4 Y C 2.360 178.231 175.900 -0.047 0.000 1.146 4 Y CA 1.884 59.956 58.100 -0.047 0.000 1.164 4 Y CB -0.290 38.148 38.460 -0.036 0.000 0.982 4 Y HN 0.319 nan 8.280 nan 0.000 0.515 5 D N -0.097 120.308 120.400 0.009 0.000 2.117 5 D HA -0.178 4.460 4.640 -0.004 0.000 0.197 5 D C 2.223 178.445 176.300 -0.131 0.000 0.987 5 D CA 1.512 55.476 54.000 -0.060 0.000 0.829 5 D CB -0.497 40.305 40.800 0.003 0.000 0.961 5 D HN 0.476 nan 8.370 nan 0.000 0.460 6 A N 0.656 123.409 122.820 -0.112 0.000 1.968 6 A HA 0.118 4.436 4.320 -0.004 0.000 0.217 6 A C 2.229 179.708 177.584 -0.175 0.000 1.169 6 A CA 1.656 53.619 52.037 -0.123 0.000 0.638 6 A CB -0.290 18.650 19.000 -0.100 0.000 0.812 6 A HN 0.226 nan 8.150 nan 0.000 0.446 7 A N -0.421 122.264 122.820 -0.224 0.000 1.935 7 A HA 0.388 4.706 4.320 -0.004 0.000 0.214 7 A C 2.279 179.671 177.584 -0.319 0.000 1.178 7 A CA 1.384 53.265 52.037 -0.260 0.000 0.640 7 A CB -0.636 18.220 19.000 -0.240 0.000 0.825 7 A HN 0.934 nan 8.150 nan 0.000 0.447 8 A N 0.037 122.579 122.820 -0.463 0.000 2.208 8 A HA 0.072 4.389 4.320 -0.004 0.000 0.209 8 A C 1.915 179.353 177.584 -0.243 0.000 1.161 8 A CA 1.278 53.055 52.037 -0.433 0.000 0.782 8 A CB -0.354 18.243 19.000 -0.671 0.000 0.816 8 A HN 0.678 nan 8.150 nan 0.000 0.477 9 Q N -0.327 119.353 119.800 -0.201 0.000 2.424 9 Q HA 0.230 4.568 4.340 -0.004 0.000 0.204 9 Q C 0.212 176.139 176.000 -0.123 0.000 0.933 9 Q CA 0.325 56.047 55.803 -0.135 0.000 0.929 9 Q CB -0.675 27.996 28.738 -0.111 0.000 1.037 9 Q HN 0.490 nan 8.270 nan 0.000 0.511 10 L N 3.529 124.666 121.223 -0.143 0.000 2.597 10 L HA 0.130 4.467 4.340 -0.004 0.000 0.271 10 L C 0.425 177.229 176.870 -0.111 0.000 1.157 10 L CA -0.142 54.618 54.840 -0.133 0.000 0.928 10 L CB -0.061 41.904 42.059 -0.157 0.000 1.216 10 L HN 0.307 nan 8.230 nan 0.000 0.481 11 T N -0.064 114.434 114.554 -0.094 0.000 2.788 11 T HA 0.349 4.697 4.350 -0.004 0.000 0.287 11 T C 1.312 175.972 174.700 -0.067 0.000 1.007 11 T CA -0.202 61.853 62.100 -0.074 0.000 1.005 11 T CB 1.586 70.417 68.868 -0.063 0.000 1.012 11 T HN 0.574 nan 8.240 nan 0.000 0.530 12 A N 0.802 123.592 122.820 -0.050 0.000 1.940 12 A HA -0.098 4.219 4.320 -0.004 0.000 0.219 12 A C 2.042 179.604 177.584 -0.036 0.000 1.176 12 A CA 1.753 53.768 52.037 -0.038 0.000 0.631 12 A CB -1.013 17.973 19.000 -0.025 0.000 0.814 12 A HN 0.908 nan 8.150 nan 0.000 0.446 13 D N -0.334 120.042 120.400 -0.040 0.000 2.117 13 D HA -0.087 4.551 4.640 -0.004 0.000 0.198 13 D C 2.093 178.359 176.300 -0.057 0.000 0.982 13 D CA 1.404 55.380 54.000 -0.040 0.000 0.828 13 D CB -0.448 40.326 40.800 -0.045 0.000 0.967 13 D HN 0.227 nan 8.370 nan 0.000 0.464 14 V N 1.251 121.119 119.914 -0.077 0.000 2.343 14 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 14 V C 2.308 178.333 176.094 -0.113 0.000 1.051 14 V CA 1.561 63.797 62.300 -0.106 0.000 1.036 14 V CB -0.342 31.409 31.823 -0.121 0.000 0.654 14 V HN 0.172 nan 8.190 nan 0.000 0.451 15 K N 0.148 120.490 120.400 -0.097 0.000 2.097 15 K HA -0.228 4.089 4.320 -0.004 0.000 0.206 15 K C 2.226 178.802 176.600 -0.039 0.000 1.049 15 K CA 1.483 57.715 56.287 -0.091 0.000 0.933 15 K CB -0.215 32.242 32.500 -0.071 0.000 0.717 15 K HN 0.229 nan 8.250 nan 0.000 0.442 16 K N 1.773 122.168 120.400 -0.009 0.000 2.026 16 K HA -0.161 4.157 4.320 -0.004 0.000 0.208 16 K C 1.429 178.088 176.600 0.098 0.000 1.048 16 K CA 1.874 58.186 56.287 0.042 0.000 0.929 16 K CB -0.269 32.255 32.500 0.040 0.000 0.713 16 K HN 0.030 nan 8.250 nan 0.000 0.439 17 D N 0.218 120.664 120.400 0.076 0.000 2.144 17 D HA -0.118 4.520 4.640 -0.004 0.000 0.200 17 D C 1.971 178.418 176.300 0.246 0.000 0.978 17 D CA 1.003 55.123 54.000 0.199 0.000 0.833 17 D CB -0.044 40.721 40.800 -0.059 0.000 0.961 17 D HN 0.218 nan 8.370 nan 0.000 0.470 18 L N 0.368 121.596 121.223 0.009 0.000 2.027 18 L HA -0.122 4.216 4.340 -0.004 0.000 0.206 18 L C 2.647 179.583 176.870 0.111 0.000 1.074 18 L CA 1.109 55.864 54.840 -0.142 0.000 0.745 18 L CB -0.205 41.587 42.059 -0.443 0.000 0.898 18 L HN -0.076 nan 8.230 nan 0.000 0.433 19 R N -0.150 120.409 120.500 0.098 0.000 2.081 19 R HA -0.154 4.183 4.340 -0.004 0.000 0.235 19 R C 1.963 178.391 176.300 0.213 0.000 1.131 19 R CA 1.555 57.761 56.100 0.177 0.000 0.960 19 R CB -0.357 30.011 30.300 0.113 0.000 0.856 19 R HN 0.333 nan 8.270 nan 0.000 0.436 20 D N 0.046 120.559 120.400 0.188 0.000 2.117 20 D HA -0.133 4.505 4.640 -0.004 0.000 0.197 20 D C 2.062 178.368 176.300 0.010 0.000 0.987 20 D CA 1.913 56.014 54.000 0.168 0.000 0.829 20 D CB -0.238 40.720 40.800 0.263 0.000 0.961 20 D HN 0.236 nan 8.370 nan 0.000 0.460 21 S N -0.544 115.071 115.700 -0.142 0.000 2.387 21 S HA -0.130 4.338 4.470 -0.004 0.000 0.226 21 S C 2.038 176.584 174.600 -0.090 0.000 1.026 21 S CA 0.240 57.983 58.200 -0.762 0.000 0.972 21 S CB -0.919 61.920 63.200 -0.602 0.000 0.814 21 S HN 0.504 nan 8.310 nan 0.000 0.477 22 W N 2.739 124.128 121.300 0.149 0.000 2.402 22 W HA -0.018 4.639 4.660 -0.006 0.000 0.286 22 W C 1.652 178.214 176.519 0.071 0.000 1.221 22 W CA 1.045 58.531 57.345 0.234 0.000 1.257 22 W CB -0.098 29.545 29.460 0.304 0.000 1.120 22 W HN 0.341 nan 8.180 nan 0.000 0.551 23 K N -0.113 120.320 120.400 0.056 0.000 2.152 23 K HA -0.196 4.121 4.320 -0.004 0.000 0.206 23 K C 1.710 178.233 176.600 -0.127 0.000 1.048 23 K CA 1.737 57.995 56.287 -0.047 0.000 0.933 23 K CB -0.275 32.257 32.500 0.053 0.000 0.721 23 K HN 0.096 nan 8.250 nan 0.000 0.447 24 V N -0.826 119.048 119.914 -0.067 0.000 2.403 24 V HA -0.122 3.995 4.120 -0.004 0.000 0.239 24 V C 1.743 177.789 176.094 -0.080 0.000 1.041 24 V CA 0.983 63.280 62.300 -0.005 0.000 1.051 24 V CB -0.502 31.467 31.823 0.242 0.000 0.704 24 V HN 0.445 nan 8.190 nan 0.000 0.472 25 W N 2.107 123.218 121.300 -0.315 0.000 2.374 25 W HA -0.033 4.628 4.660 0.002 0.000 0.288 25 W C 2.034 178.150 176.519 -0.671 0.000 1.218 25 W CA 1.458 58.574 57.345 -0.382 0.000 1.245 25 W CB -0.575 28.682 29.460 -0.338 0.000 1.126 25 W HN 0.235 nan 8.180 nan 0.000 0.545 26 G N -0.627 107.367 108.800 -1.343 0.000 3.042 26 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.212 26 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.212 26 G C 1.455 175.686 174.900 -1.115 0.000 1.166 26 G CA 0.689 44.482 45.100 -2.178 0.000 0.767 26 G HN 0.297 nan 8.290 nan 0.000 0.546 27 S N -0.299 114.996 115.700 -0.675 0.000 2.406 27 S HA -0.057 4.411 4.470 -0.004 0.000 0.228 27 S C 0.843 175.263 174.600 -0.301 0.000 1.020 27 S CA 0.883 58.850 58.200 -0.388 0.000 0.965 27 S CB 0.169 63.227 63.200 -0.236 0.000 0.798 27 S HN 0.182 nan 8.310 nan 0.000 0.488 28 D N 0.889 121.102 120.400 -0.312 0.000 2.460 28 D HA 0.365 5.003 4.640 -0.004 0.000 0.268 28 D C 0.613 176.744 176.300 -0.281 0.000 1.153 28 D CA -0.440 53.427 54.000 -0.222 0.000 0.929 28 D CB 0.741 41.456 40.800 -0.143 0.000 1.015 28 D HN 0.146 nan 8.370 nan 0.000 0.502 29 K N 1.611 121.825 120.400 -0.309 0.000 2.057 29 K HA -0.154 4.164 4.320 -0.004 0.000 0.207 29 K C 1.750 178.228 176.600 -0.203 0.000 1.049 29 K CA 0.879 56.965 56.287 -0.336 0.000 0.931 29 K CB 0.320 32.584 32.500 -0.394 0.000 0.714 29 K HN 0.238 nan 8.250 nan 0.000 0.440 30 K N 0.635 120.962 120.400 -0.121 0.000 2.002 30 K HA -0.131 4.187 4.320 -0.004 0.000 0.209 30 K C 2.220 178.783 176.600 -0.062 0.000 1.048 30 K CA 1.700 57.949 56.287 -0.063 0.000 0.930 30 K CB -0.346 32.136 32.500 -0.030 0.000 0.714 30 K HN 0.188 nan 8.250 nan 0.000 0.438 31 G N 0.913 109.672 108.800 -0.068 0.000 2.421 31 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 31 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 31 G C 1.300 176.174 174.900 -0.042 0.000 1.171 31 G CA 0.876 45.948 45.100 -0.047 0.000 0.775 31 G HN 0.324 nan 8.290 nan 0.000 0.543 32 N N 1.052 119.706 118.700 -0.077 0.000 2.354 32 N HA -0.026 4.712 4.740 -0.004 0.000 0.179 32 N C 2.275 177.764 175.510 -0.034 0.000 1.021 32 N CA 1.017 54.052 53.050 -0.025 0.000 0.887 32 N CB -0.464 37.982 38.487 -0.068 0.000 0.974 32 N HN 0.322 nan 8.380 nan 0.000 0.437 33 G N 0.788 109.515 108.800 -0.121 0.000 2.404 33 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.215 33 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.215 33 G C 1.642 176.520 174.900 -0.037 0.000 1.174 33 G CA 0.495 45.531 45.100 -0.106 0.000 0.780 33 G HN 0.164 nan 8.290 nan 0.000 0.537 34 V N 1.554 121.456 119.914 -0.020 0.000 2.427 34 V HA -0.094 4.024 4.120 -0.004 0.000 0.248 34 V C 3.290 179.383 176.094 -0.001 0.000 1.051 34 V CA 1.877 64.182 62.300 0.007 0.000 1.048 34 V CB -0.673 31.160 31.823 0.016 0.000 0.666 34 V HN 0.467 nan 8.190 nan 0.000 0.456 35 A N -0.037 122.784 122.820 0.003 0.000 1.902 35 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 35 A C 2.249 179.825 177.584 -0.014 0.000 1.181 35 A CA 1.699 53.739 52.037 0.004 0.000 0.623 35 A CB -0.537 18.477 19.000 0.023 0.000 0.818 35 A HN 0.403 nan 8.150 nan 0.000 0.443 36 L N -0.760 120.470 121.223 0.013 0.000 1.989 36 L HA -0.171 4.167 4.340 -0.004 0.000 0.211 36 L C 2.318 179.101 176.870 -0.145 0.000 1.071 36 L CA 2.310 57.144 54.840 -0.010 0.000 0.749 36 L CB -0.881 41.231 42.059 0.089 0.000 0.890 36 L HN 0.319 nan 8.230 nan 0.000 0.431 37 M N -0.071 119.422 119.600 -0.178 0.000 2.117 37 M HA -0.146 4.331 4.480 -0.004 0.000 0.262 37 M C 2.339 178.354 176.300 -0.476 0.000 1.065 37 M CA 2.082 57.129 55.300 -0.422 0.000 1.114 37 M CB -1.899 30.564 32.600 -0.229 0.000 1.361 37 M HN 0.484 nan 8.290 nan 0.000 0.408 38 T N -2.475 111.996 114.554 -0.139 0.000 2.788 38 T HA -0.118 4.230 4.350 -0.004 0.000 0.268 38 T C 1.780 176.446 174.700 -0.057 0.000 1.044 38 T CA 2.035 64.131 62.100 -0.007 0.000 1.139 38 T CB -0.937 67.947 68.868 0.027 0.000 0.867 38 T HN 0.301 nan 8.240 nan 0.000 0.454 39 T N 2.180 116.669 114.554 -0.108 0.000 2.821 39 T HA 0.076 4.424 4.350 -0.004 0.000 0.267 39 T C 1.788 176.408 174.700 -0.133 0.000 1.046 39 T CA 1.116 63.160 62.100 -0.093 0.000 1.139 39 T CB -0.500 68.314 68.868 -0.090 0.000 0.871 39 T HN 0.271 nan 8.240 nan 0.000 0.454 40 L N 0.736 121.794 121.223 -0.275 0.000 2.017 40 L HA -0.002 4.336 4.340 -0.004 0.000 0.208 40 L C 1.773 178.525 176.870 -0.197 0.000 1.073 40 L CA 1.856 56.507 54.840 -0.315 0.000 0.745 40 L CB -0.836 40.885 42.059 -0.563 0.000 0.894 40 L HN 0.137 nan 8.230 nan 0.000 0.432 41 F N -0.102 119.809 119.950 -0.066 0.000 2.407 41 F HA 0.059 4.583 4.527 -0.005 0.000 0.299 41 F C 2.431 178.215 175.800 -0.027 0.000 1.097 41 F CA 0.573 58.542 58.000 -0.052 0.000 1.422 41 F CB -1.541 37.407 39.000 -0.085 0.000 1.067 41 F HN 0.218 nan 8.300 nan 0.000 0.539 42 A N -0.332 122.558 122.820 0.116 0.000 1.935 42 A HA -0.063 4.255 4.320 -0.004 0.000 0.214 42 A C 1.837 179.449 177.584 0.048 0.000 1.178 42 A CA 1.536 53.615 52.037 0.069 0.000 0.640 42 A CB -0.395 18.625 19.000 0.033 0.000 0.825 42 A HN 0.206 nan 8.150 nan 0.000 0.447 43 D N -0.710 119.708 120.400 0.030 0.000 2.366 43 D HA 0.043 4.680 4.640 -0.004 0.000 0.205 43 D C -0.285 176.039 176.300 0.040 0.000 1.022 43 D CA 0.509 54.523 54.000 0.023 0.000 0.868 43 D CB -0.079 40.721 40.800 -0.001 0.000 0.953 43 D HN 0.407 nan 8.370 nan 0.000 0.514 44 N N 0.595 119.334 118.700 0.065 0.000 2.757 44 N HA 0.114 4.851 4.740 -0.004 0.000 0.296 44 N C 0.460 176.060 175.510 0.150 0.000 1.874 44 N CA -0.047 53.060 53.050 0.095 0.000 0.885 44 N CB 1.125 39.668 38.487 0.093 0.000 1.242 44 N HN -0.189 nan 8.380 nan 0.000 0.488 45 Q N 0.504 120.374 119.800 0.116 0.000 2.297 45 Q HA -0.205 4.133 4.340 -0.004 0.000 0.208 45 Q C 1.740 177.793 176.000 0.089 0.000 0.981 45 Q CA 1.026 56.894 55.803 0.109 0.000 0.876 45 Q CB 0.038 28.811 28.738 0.058 0.000 0.921 45 Q HN 0.549 nan 8.270 nan 0.000 0.446 46 E N 0.209 120.459 120.200 0.083 0.000 2.409 46 E HA -0.132 4.216 4.350 -0.004 0.000 0.198 46 E C 1.178 177.804 176.600 0.044 0.000 1.024 46 E CA 1.567 57.993 56.400 0.043 0.000 0.861 46 E CB -0.273 29.453 29.700 0.044 0.000 0.788 46 E HN 0.457 nan 8.360 nan 0.000 0.521 47 T N -1.912 112.757 114.554 0.191 0.000 3.081 47 T HA 0.218 4.566 4.350 -0.004 0.000 0.250 47 T C 2.038 176.994 174.700 0.428 0.000 1.100 47 T CA -0.089 62.231 62.100 0.366 0.000 1.038 47 T CB -0.403 68.817 68.868 0.587 0.000 0.962 47 T HN 0.078 nan 8.240 nan 0.000 0.516 48 I N 2.134 122.830 120.570 0.210 0.000 2.151 48 I HA -0.108 4.059 4.170 -0.004 0.000 0.243 48 I C 2.990 179.125 176.117 0.030 0.000 1.080 48 I CA 1.569 62.859 61.300 -0.017 0.000 1.339 48 I CB -0.895 37.004 38.000 -0.169 0.000 1.039 48 I HN 0.448 nan 8.210 nan 0.000 0.409 49 G N 0.153 108.916 108.800 -0.062 0.000 2.505 49 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.220 49 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.220 49 G C 1.412 176.286 174.900 -0.043 0.000 1.145 49 G CA 0.863 45.899 45.100 -0.107 0.000 0.761 49 G HN 0.306 nan 8.290 nan 0.000 0.571 50 Y N -0.208 120.108 120.300 0.025 0.000 2.315 50 Y HA 0.027 4.575 4.550 -0.005 0.000 0.288 50 Y C 1.709 177.423 175.900 -0.310 0.000 1.154 50 Y CA 0.271 58.276 58.100 -0.158 0.000 1.229 50 Y CB -0.469 37.825 38.460 -0.277 0.000 0.980 50 Y HN 0.237 nan 8.280 nan 0.000 0.540 51 F N 0.436 120.455 119.950 0.116 0.000 2.660 51 F HA 0.162 4.688 4.527 -0.003 0.000 0.297 51 F C 1.769 177.535 175.800 -0.056 0.000 1.132 51 F CA -0.514 57.492 58.000 0.010 0.000 1.372 51 F CB -0.373 38.615 39.000 -0.020 0.000 1.003 51 F HN 0.023 nan 8.300 nan 0.000 0.524 52 K N 0.727 121.169 120.400 0.069 0.000 2.218 52 K HA -0.243 4.075 4.320 -0.004 0.000 0.205 52 K C 2.072 178.688 176.600 0.026 0.000 1.046 52 K CA 1.392 57.693 56.287 0.024 0.000 0.933 52 K CB -0.332 32.170 32.500 0.004 0.000 0.728 52 K HN 0.292 nan 8.250 nan 0.000 0.454 53 R N 1.352 121.873 120.500 0.035 0.000 2.120 53 R HA -0.033 4.305 4.340 -0.004 0.000 0.234 53 R C 1.948 178.275 176.300 0.044 0.000 1.123 53 R CA 1.060 57.181 56.100 0.034 0.000 0.975 53 R CB -0.213 30.108 30.300 0.034 0.000 0.866 53 R HN 0.321 nan 8.270 nan 0.000 0.446 54 L N -0.074 121.185 121.223 0.060 0.000 2.552 54 L HA 0.145 4.483 4.340 -0.004 0.000 0.227 54 L C 1.393 178.279 176.870 0.027 0.000 1.146 54 L CA 0.449 55.323 54.840 0.057 0.000 0.858 54 L CB -0.474 41.626 42.059 0.069 0.000 0.969 54 L HN 0.541 nan 8.230 nan 0.000 0.451 55 G N 0.681 109.487 108.800 0.010 0.000 2.496 55 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.243 55 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.243 55 G C -0.465 174.413 174.900 -0.036 0.000 1.176 55 G CA 0.006 45.101 45.100 -0.007 0.000 0.940 55 G HN 0.258 nan 8.290 nan 0.000 0.573 56 D N 1.563 121.941 120.400 -0.036 0.000 2.393 56 D HA 0.378 5.016 4.640 -0.004 0.000 0.232 56 D C 1.937 178.194 176.300 -0.071 0.000 1.192 56 D CA 0.403 54.368 54.000 -0.058 0.000 0.882 56 D CB 0.807 41.586 40.800 -0.036 0.000 1.038 56 D HN 1.129 nan 8.370 nan 0.000 0.499 57 V N 2.073 121.897 119.914 -0.150 0.000 3.444 57 V HA -0.076 4.041 4.120 -0.004 0.000 0.271 57 V C 1.552 177.611 176.094 -0.058 0.000 1.188 57 V CA 1.357 63.560 62.300 -0.161 0.000 1.168 57 V CB -0.942 30.552 31.823 -0.549 0.000 0.810 57 V HN 0.490 nan 8.190 nan 0.000 0.500 58 S N -1.165 114.502 115.700 -0.055 0.000 2.575 58 S HA 0.079 4.547 4.470 -0.004 0.000 0.215 58 S C 1.591 176.194 174.600 0.006 0.000 0.966 58 S CA -0.060 58.135 58.200 -0.008 0.000 0.911 58 S CB -0.118 63.069 63.200 -0.020 0.000 0.780 58 S HN 0.567 nan 8.310 nan 0.000 0.514 59 Q N 1.263 121.064 119.800 0.002 0.000 2.444 59 Q HA 0.235 4.572 4.340 -0.004 0.000 0.206 59 Q C 1.657 177.669 176.000 0.019 0.000 0.948 59 Q CA 0.628 56.436 55.803 0.009 0.000 0.946 59 Q CB -0.578 28.163 28.738 0.005 0.000 1.027 59 Q HN 0.699 nan 8.270 nan 0.000 0.513 60 G N 1.609 110.428 108.800 0.032 0.000 2.634 60 G HA2 -0.443 3.515 3.960 -0.004 0.000 0.309 60 G HA3 -0.443 3.515 3.960 -0.004 0.000 0.309 60 G C 0.868 175.789 174.900 0.034 0.000 1.265 60 G CA 0.718 45.840 45.100 0.037 0.000 0.998 60 G HN 0.346 nan 8.290 nan 0.000 0.551 61 M N 1.209 120.824 119.600 0.025 0.000 2.202 61 M HA 0.098 4.576 4.480 -0.004 0.000 0.262 61 M C 2.851 179.164 176.300 0.022 0.000 1.063 61 M CA 2.713 58.026 55.300 0.022 0.000 1.097 61 M CB -1.027 31.581 32.600 0.013 0.000 1.382 61 M HN 1.172 nan 8.290 nan 0.000 0.413 62 A N -0.391 122.441 122.820 0.019 0.000 1.933 62 A HA -0.119 4.198 4.320 -0.004 0.000 0.218 62 A C 1.361 178.957 177.584 0.021 0.000 1.175 62 A CA 1.165 53.212 52.037 0.017 0.000 0.628 62 A CB -0.899 18.108 19.000 0.012 0.000 0.814 62 A HN 0.559 nan 8.150 nan 0.000 0.444 63 N N 1.384 120.100 118.700 0.026 0.000 2.406 63 N HA -0.022 4.716 4.740 -0.004 0.000 0.265 63 N C 0.340 175.875 175.510 0.042 0.000 1.203 63 N CA 0.458 53.527 53.050 0.031 0.000 0.945 63 N CB 0.440 38.947 38.487 0.032 0.000 1.165 63 N HN 0.514 nan 8.380 nan 0.000 0.485 64 D N 3.698 124.121 120.400 0.038 0.000 2.144 64 D HA -0.192 4.446 4.640 -0.004 0.000 0.199 64 D C 0.796 177.133 176.300 0.062 0.000 0.984 64 D CA 1.231 55.258 54.000 0.044 0.000 0.834 64 D CB 0.166 40.987 40.800 0.035 0.000 0.955 64 D HN 0.471 nan 8.370 nan 0.000 0.465 65 K N -0.247 120.192 120.400 0.065 0.000 2.097 65 K HA -0.052 4.266 4.320 -0.004 0.000 0.205 65 K C 2.208 178.886 176.600 0.130 0.000 1.050 65 K CA 0.418 56.758 56.287 0.089 0.000 0.938 65 K CB -0.099 32.445 32.500 0.074 0.000 0.718 65 K HN 0.049 nan 8.250 nan 0.000 0.442 66 L N 1.346 122.636 121.223 0.112 0.000 2.093 66 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 66 L C 2.244 179.211 176.870 0.163 0.000 1.085 66 L CA 1.567 56.496 54.840 0.148 0.000 0.755 66 L CB -0.310 41.812 42.059 0.106 0.000 0.904 66 L HN -0.008 nan 8.230 nan 0.000 0.435 67 R N -0.777 119.787 120.500 0.106 0.000 2.081 67 R HA -0.099 4.239 4.340 -0.004 0.000 0.235 67 R C 2.191 178.545 176.300 0.089 0.000 1.131 67 R CA 1.332 57.480 56.100 0.080 0.000 0.960 67 R CB -0.744 29.589 30.300 0.054 0.000 0.856 67 R HN 0.546 nan 8.270 nan 0.000 0.436 68 G N -0.697 108.165 108.800 0.103 0.000 2.418 68 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.217 68 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.217 68 G C 1.229 176.201 174.900 0.119 0.000 1.158 68 G CA 1.349 46.509 45.100 0.100 0.000 0.771 68 G HN 0.515 nan 8.290 nan 0.000 0.545 69 H N 0.971 120.094 119.070 0.088 0.000 2.321 69 H HA -0.026 4.527 4.556 -0.005 0.000 0.300 69 H C 2.727 178.108 175.328 0.089 0.000 1.087 69 H CA 2.131 58.245 56.048 0.111 0.000 1.319 69 H CB -0.172 29.682 29.762 0.153 0.000 1.379 69 H HN 0.278 nan 8.280 nan 0.000 0.501 70 S N 0.040 115.744 115.700 0.006 0.000 2.368 70 S HA -0.121 4.347 4.470 -0.004 0.000 0.225 70 S C 2.302 176.840 174.600 -0.104 0.000 1.030 70 S CA 1.409 59.568 58.200 -0.069 0.000 0.999 70 S CB -0.255 62.966 63.200 0.036 0.000 0.844 70 S HN 0.408 nan 8.310 nan 0.000 0.459 71 I N 1.402 121.955 120.570 -0.029 0.000 2.179 71 I HA -0.180 3.988 4.170 -0.004 0.000 0.242 71 I C 2.465 178.631 176.117 0.083 0.000 1.088 71 I CA 1.181 62.489 61.300 0.013 0.000 1.357 71 I CB -0.772 37.285 38.000 0.094 0.000 1.051 71 I HN 0.269 nan 8.210 nan 0.000 0.409 72 T N 1.286 115.878 114.554 0.064 0.000 2.788 72 T HA -0.168 4.179 4.350 -0.004 0.000 0.268 72 T C 1.938 176.619 174.700 -0.032 0.000 1.044 72 T CA 1.128 63.283 62.100 0.093 0.000 1.139 72 T CB -0.311 68.584 68.868 0.044 0.000 0.867 72 T HN 0.325 nan 8.240 nan 0.000 0.454 73 L N 0.395 121.500 121.223 -0.196 0.000 2.083 73 L HA -0.069 4.269 4.340 -0.004 0.000 0.209 73 L C 2.246 178.967 176.870 -0.248 0.000 1.083 73 L CA 1.304 55.987 54.840 -0.262 0.000 0.752 73 L CB -0.327 41.547 42.059 -0.307 0.000 0.899 73 L HN 0.171 nan 8.230 nan 0.000 0.433 74 M N -1.369 118.103 119.600 -0.213 0.000 2.296 74 M HA -0.191 4.286 4.480 -0.004 0.000 0.265 74 M C 2.056 178.213 176.300 -0.238 0.000 1.064 74 M CA 1.544 56.710 55.300 -0.224 0.000 1.109 74 M CB -1.050 31.364 32.600 -0.310 0.000 1.396 74 M HN 0.306 nan 8.290 nan 0.000 0.430 75 Y N 0.119 120.359 120.300 -0.100 0.000 2.457 75 Y HA 0.055 4.603 4.550 -0.003 0.000 0.292 75 Y C 2.474 178.254 175.900 -0.200 0.000 1.125 75 Y CA 0.987 59.043 58.100 -0.072 0.000 1.254 75 Y CB -0.652 37.789 38.460 -0.031 0.000 1.012 75 Y HN 0.239 nan 8.280 nan 0.000 0.555 76 A N -0.193 122.448 122.820 -0.299 0.000 1.897 76 A HA -0.091 4.227 4.320 -0.004 0.000 0.215 76 A C 2.143 179.118 177.584 -1.015 0.000 1.181 76 A CA 1.188 52.727 52.037 -0.830 0.000 0.620 76 A CB -0.849 17.328 19.000 -1.371 0.000 0.821 76 A HN 0.429 nan 8.150 nan 0.000 0.443 77 L N -0.961 119.841 121.223 -0.702 0.000 2.093 77 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 77 L C 2.821 179.277 176.870 -0.691 0.000 1.085 77 L CA 1.590 56.051 54.840 -0.631 0.000 0.755 77 L CB -0.492 41.213 42.059 -0.590 0.000 0.904 77 L HN 0.478 nan 8.230 nan 0.000 0.435 78 Q N 0.827 120.353 119.800 -0.458 0.000 2.084 78 Q HA -0.236 4.101 4.340 -0.004 0.000 0.202 78 Q C 2.000 177.931 176.000 -0.114 0.000 0.978 78 Q CA 1.880 57.575 55.803 -0.181 0.000 0.844 78 Q CB -0.291 28.524 28.738 0.128 0.000 0.898 78 Q HN 0.321 nan 8.270 nan 0.000 0.426 79 N N -0.561 118.084 118.700 -0.091 0.000 2.043 79 N HA -0.162 4.576 4.740 -0.004 0.000 0.193 79 N C 1.446 177.011 175.510 0.092 0.000 1.037 79 N CA 1.606 54.670 53.050 0.023 0.000 0.851 79 N CB -0.410 38.111 38.487 0.055 0.000 1.027 79 N HN 0.244 nan 8.380 nan 0.000 0.422 80 F N 1.491 121.401 119.950 -0.067 0.000 2.065 80 F HA -0.152 4.372 4.527 -0.005 0.000 0.298 80 F C 2.428 178.122 175.800 -0.176 0.000 1.112 80 F CA 0.466 58.402 58.000 -0.106 0.000 1.212 80 F CB -1.024 37.887 39.000 -0.148 0.000 0.975 80 F HN 0.057 nan 8.300 nan 0.000 0.476 81 I N 0.261 120.776 120.570 -0.091 0.000 2.208 81 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 81 I C 1.892 177.975 176.117 -0.057 0.000 1.097 81 I CA 1.557 62.746 61.300 -0.185 0.000 1.363 81 I CB -1.282 36.474 38.000 -0.407 0.000 1.051 81 I HN 0.115 nan 8.210 nan 0.000 0.413 82 D N 0.340 120.736 120.400 -0.007 0.000 2.310 82 D HA -0.124 4.514 4.640 -0.004 0.000 0.212 82 D C 1.845 178.168 176.300 0.038 0.000 0.965 82 D CA 0.701 54.723 54.000 0.035 0.000 0.879 82 D CB 0.006 40.843 40.800 0.062 0.000 0.921 82 D HN 0.397 nan 8.370 nan 0.000 0.510 83 Q N -0.224 119.603 119.800 0.045 0.000 2.282 83 Q HA 0.189 4.527 4.340 -0.004 0.000 0.206 83 Q C 2.261 178.262 176.000 0.002 0.000 0.878 83 Q CA -0.170 55.658 55.803 0.042 0.000 0.944 83 Q CB 0.358 29.146 28.738 0.083 0.000 1.100 83 Q HN 0.348 nan 8.270 nan 0.000 0.509 84 L N 0.811 122.018 121.223 -0.027 0.000 2.051 84 L HA -0.236 4.102 4.340 -0.004 0.000 0.214 84 L C 1.312 178.150 176.870 -0.054 0.000 1.076 84 L CA 1.416 56.217 54.840 -0.064 0.000 0.758 84 L CB -0.275 41.733 42.059 -0.085 0.000 0.890 84 L HN 0.134 nan 8.230 nan 0.000 0.433 85 D N -0.703 119.680 120.400 -0.028 0.000 2.363 85 D HA -0.055 4.583 4.640 -0.004 0.000 0.220 85 D C 0.649 176.942 176.300 -0.010 0.000 0.994 85 D CA 0.604 54.591 54.000 -0.021 0.000 0.890 85 D CB -0.095 40.701 40.800 -0.007 0.000 0.906 85 D HN 0.179 nan 8.370 nan 0.000 0.530 86 N N 0.415 119.113 118.700 -0.003 0.000 2.682 86 N HA 0.135 4.873 4.740 -0.004 0.000 0.252 86 N C -2.174 173.350 175.510 0.023 0.000 1.081 86 N CA -1.801 51.260 53.050 0.018 0.000 0.844 86 N CB 1.939 40.443 38.487 0.029 0.000 1.167 86 N HN -0.268 nan 8.380 nan 0.000 0.523 87 P HA -0.123 nan 4.420 nan 0.000 0.217 87 P C 0.646 178.026 177.300 0.133 0.000 1.148 87 P CA 1.137 64.239 63.100 0.004 0.000 0.834 87 P CB 0.492 32.116 31.700 -0.127 0.000 0.783 88 D N -0.685 119.820 120.400 0.175 0.000 2.097 88 D HA -0.151 4.486 4.640 -0.004 0.000 0.195 88 D C 1.433 177.781 176.300 0.080 0.000 0.989 88 D CA 1.209 55.290 54.000 0.134 0.000 0.827 88 D CB -0.612 40.235 40.800 0.079 0.000 0.966 88 D HN 0.207 nan 8.370 nan 0.000 0.456 89 D N 0.401 120.839 120.400 0.063 0.000 2.123 89 D HA -0.092 4.546 4.640 -0.004 0.000 0.200 89 D C 2.216 178.556 176.300 0.067 0.000 0.976 89 D CA 0.174 54.207 54.000 0.056 0.000 0.831 89 D CB -0.328 40.502 40.800 0.051 0.000 0.974 89 D HN 0.114 nan 8.370 nan 0.000 0.469 90 L N 0.782 122.034 121.223 0.049 0.000 2.017 90 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 90 L C 2.215 179.098 176.870 0.022 0.000 1.073 90 L CA 1.307 56.165 54.840 0.031 0.000 0.745 90 L CB -0.465 41.565 42.059 -0.049 0.000 0.894 90 L HN -0.141 nan 8.230 nan 0.000 0.432 91 V N -0.195 119.736 119.914 0.029 0.000 2.332 91 V HA -0.366 3.752 4.120 -0.004 0.000 0.248 91 V C 2.882 179.001 176.094 0.041 0.000 1.055 91 V CA 1.787 64.107 62.300 0.033 0.000 1.038 91 V CB -1.063 30.815 31.823 0.091 0.000 0.651 91 V HN 0.868 nan 8.190 nan 0.000 0.450 92 C N 0.564 119.893 119.300 0.047 0.000 2.435 92 C HA -0.030 4.428 4.460 -0.004 0.000 0.279 92 C C 2.595 177.607 174.990 0.037 0.000 1.321 92 C CA 0.739 59.776 59.018 0.031 0.000 1.752 92 C CB -1.523 26.229 27.740 0.019 0.000 1.959 92 C HN 0.500 nan 8.230 nan 0.000 0.500 93 V N -0.214 119.758 119.914 0.096 0.000 2.649 93 V HA 0.044 4.161 4.120 -0.004 0.000 0.248 93 V C 2.399 178.685 176.094 0.319 0.000 1.054 93 V CA 1.678 64.069 62.300 0.151 0.000 1.073 93 V CB -1.248 30.746 31.823 0.285 0.000 0.699 93 V HN 0.391 nan 8.190 nan 0.000 0.463 94 V N 1.057 121.142 119.914 0.285 0.000 2.343 94 V HA -0.213 3.905 4.120 -0.004 0.000 0.247 94 V C 2.803 178.990 176.094 0.155 0.000 1.051 94 V CA 2.531 64.969 62.300 0.231 0.000 1.036 94 V CB -0.683 31.088 31.823 -0.087 0.000 0.654 94 V HN 0.616 nan 8.190 nan 0.000 0.451 95 E N -0.272 119.968 120.200 0.066 0.000 2.110 95 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 95 E C 2.311 178.923 176.600 0.020 0.000 0.988 95 E CA 0.921 57.337 56.400 0.027 0.000 0.804 95 E CB -0.168 29.535 29.700 0.005 0.000 0.745 95 E HN 0.354 nan 8.360 nan 0.000 0.458 96 K N 0.878 121.260 120.400 -0.030 0.000 2.002 96 K HA -0.151 4.167 4.320 -0.004 0.000 0.209 96 K C 1.836 178.365 176.600 -0.118 0.000 1.048 96 K CA 1.335 57.532 56.287 -0.149 0.000 0.930 96 K CB -0.246 32.058 32.500 -0.326 0.000 0.714 96 K HN 0.070 nan 8.250 nan 0.000 0.438 97 F N 1.019 121.064 119.950 0.158 0.000 2.325 97 F HA -0.004 4.521 4.527 -0.002 0.000 0.299 97 F C 2.437 178.396 175.800 0.265 0.000 1.090 97 F CA 0.832 58.972 58.000 0.234 0.000 1.392 97 F CB -0.747 38.443 39.000 0.318 0.000 1.053 97 F HN 0.112 nan 8.300 nan 0.000 0.521 98 A N -0.081 122.898 122.820 0.265 0.000 1.902 98 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 98 A C 2.397 180.064 177.584 0.138 0.000 1.181 98 A CA 1.842 53.948 52.037 0.114 0.000 0.623 98 A CB -1.196 17.804 19.000 -0.001 0.000 0.818 98 A HN 0.160 nan 8.150 nan 0.000 0.443 99 V N 0.788 120.760 119.914 0.095 0.000 2.407 99 V HA -0.321 3.796 4.120 -0.004 0.000 0.248 99 V C 2.133 178.263 176.094 0.060 0.000 1.055 99 V CA 2.298 64.630 62.300 0.053 0.000 1.049 99 V CB -1.212 30.620 31.823 0.014 0.000 0.662 99 V HN 0.660 nan 8.190 nan 0.000 0.455 100 N N -0.773 117.984 118.700 0.096 0.000 2.205 100 N HA -0.196 4.542 4.740 -0.004 0.000 0.186 100 N C 1.682 177.110 175.510 -0.137 0.000 1.015 100 N CA 1.497 54.549 53.050 0.004 0.000 0.862 100 N CB -0.141 38.386 38.487 0.067 0.000 0.986 100 N HN 0.641 nan 8.380 nan 0.000 0.429 101 H N -0.476 118.651 119.070 0.096 0.000 2.553 101 H HA 0.222 4.775 4.556 -0.004 0.000 0.276 101 H C 1.753 177.085 175.328 0.006 0.000 0.979 101 H CA 0.266 56.354 56.048 0.068 0.000 1.268 101 H CB 0.268 30.122 29.762 0.152 0.000 1.450 101 H HN 0.127 nan 8.280 nan 0.000 0.527 102 I N 0.711 121.341 120.570 0.101 0.000 2.286 102 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 102 I C 2.111 178.235 176.117 0.013 0.000 1.115 102 I CA 1.719 63.045 61.300 0.043 0.000 1.392 102 I CB -0.293 37.724 38.000 0.029 0.000 1.065 102 I HN 0.395 nan 8.210 nan 0.000 0.418 103 T N -1.754 112.801 114.554 0.002 0.000 3.051 103 T HA -0.106 4.241 4.350 -0.004 0.000 0.269 103 T C 1.653 176.335 174.700 -0.030 0.000 1.127 103 T CA 0.783 62.875 62.100 -0.013 0.000 1.107 103 T CB -0.241 68.617 68.868 -0.017 0.000 0.898 103 T HN 0.188 nan 8.240 nan 0.000 0.517 104 R N 0.340 120.807 120.500 -0.054 0.000 2.468 104 R HA 0.305 4.643 4.340 -0.004 0.000 0.280 104 R C -0.034 176.197 176.300 -0.115 0.000 0.963 104 R CA -0.280 55.763 56.100 -0.096 0.000 1.083 104 R CB 0.216 30.411 30.300 -0.176 0.000 1.200 104 R HN 0.020 nan 8.270 nan 0.000 0.541 105 K N 0.293 120.661 120.400 -0.053 0.000 3.071 105 K HA -0.170 4.147 4.320 -0.004 0.000 0.265 105 K C -0.646 175.909 176.600 -0.074 0.000 1.060 105 K CA 0.668 56.937 56.287 -0.030 0.000 0.767 105 K CB -1.630 30.881 32.500 0.017 0.000 1.241 105 K HN 0.185 nan 8.250 nan 0.000 0.486 106 I N 1.590 122.116 120.570 -0.072 0.000 2.297 106 I HA 0.065 4.233 4.170 -0.004 0.000 0.291 106 I C 1.445 177.596 176.117 0.057 0.000 1.033 106 I CA -0.414 60.859 61.300 -0.046 0.000 1.253 106 I CB 0.826 38.858 38.000 0.053 0.000 1.396 106 I HN 0.200 nan 8.210 nan 0.000 0.476 107 S N 4.996 120.734 115.700 0.064 0.000 2.608 107 S HA 0.411 4.879 4.470 -0.004 0.000 0.261 107 S C 1.393 176.051 174.600 0.097 0.000 1.314 107 S CA -0.015 58.227 58.200 0.071 0.000 0.992 107 S CB 1.395 64.638 63.200 0.072 0.000 0.935 107 S HN 0.673 nan 8.310 nan 0.000 0.564 108 A N 1.365 124.223 122.820 0.064 0.000 1.908 108 A HA 0.111 4.428 4.320 -0.004 0.000 0.218 108 A C 2.408 180.066 177.584 0.123 0.000 1.181 108 A CA 1.917 53.994 52.037 0.067 0.000 0.627 108 A CB -1.732 17.284 19.000 0.027 0.000 0.818 108 A HN 1.341 nan 8.150 nan 0.000 0.445 109 A N -0.190 122.690 122.820 0.100 0.000 1.902 109 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 109 A C 1.923 179.582 177.584 0.125 0.000 1.181 109 A CA 1.623 53.721 52.037 0.101 0.000 0.623 109 A CB -0.526 18.522 19.000 0.080 0.000 0.818 109 A HN 0.648 nan 8.150 nan 0.000 0.443 110 E N -1.441 118.844 120.200 0.141 0.000 2.072 110 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 110 E C 1.775 178.474 176.600 0.166 0.000 0.985 110 E CA 1.206 57.699 56.400 0.156 0.000 0.801 110 E CB -0.285 29.511 29.700 0.159 0.000 0.750 110 E HN 0.681 nan 8.360 nan 0.000 0.452 111 F N 1.307 121.279 119.950 0.036 0.000 2.171 111 F HA -0.090 4.436 4.527 -0.002 0.000 0.300 111 F C 2.181 177.997 175.800 0.027 0.000 1.090 111 F CA 1.609 59.615 58.000 0.010 0.000 1.293 111 F CB -0.263 38.710 39.000 -0.044 0.000 1.013 111 F HN -0.028 nan 8.300 nan 0.000 0.486 112 G N -0.221 108.709 108.800 0.216 0.000 2.559 112 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.216 112 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.216 112 G C 1.586 176.512 174.900 0.043 0.000 1.126 112 G CA 0.338 45.515 45.100 0.129 0.000 0.778 112 G HN 0.327 nan 8.290 nan 0.000 0.543 113 K N -0.470 119.947 120.400 0.028 0.000 2.362 113 K HA 0.027 4.345 4.320 -0.004 0.000 0.200 113 K C 1.957 178.533 176.600 -0.039 0.000 1.046 113 K CA 0.204 56.499 56.287 0.014 0.000 0.952 113 K CB -0.042 32.486 32.500 0.048 0.000 0.753 113 K HN 0.319 nan 8.250 nan 0.000 0.466 114 I N 1.904 122.412 120.570 -0.103 0.000 2.830 114 I HA -0.192 3.975 4.170 -0.004 0.000 0.263 114 I C 1.291 177.361 176.117 -0.078 0.000 1.230 114 I CA 0.985 62.204 61.300 -0.135 0.000 1.480 114 I CB -0.215 37.630 38.000 -0.259 0.000 1.095 114 I HN 0.135 nan 8.210 nan 0.000 0.455 115 N N 0.753 119.433 118.700 -0.033 0.000 2.166 115 N HA -0.108 4.630 4.740 -0.004 0.000 0.186 115 N C 1.905 177.392 175.510 -0.038 0.000 1.019 115 N CA 1.381 54.426 53.050 -0.009 0.000 0.856 115 N CB -0.654 37.850 38.487 0.029 0.000 0.993 115 N HN 0.512 nan 8.380 nan 0.000 0.426 116 G N 2.000 110.778 108.800 -0.037 0.000 2.459 116 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.217 116 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.217 116 G C -0.736 174.118 174.900 -0.076 0.000 1.183 116 G CA 0.569 45.643 45.100 -0.043 0.000 0.776 116 G HN 0.340 nan 8.290 nan 0.000 0.552 117 P HA -0.021 nan 4.420 nan 0.000 0.215 117 P C 1.934 179.128 177.300 -0.177 0.000 1.153 117 P CA 0.693 63.721 63.100 -0.121 0.000 0.853 117 P CB -0.040 31.583 31.700 -0.127 0.000 0.788 118 I N -0.441 120.008 120.570 -0.201 0.000 2.226 118 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 118 I C 2.458 178.336 176.117 -0.398 0.000 1.100 118 I CA 1.503 62.571 61.300 -0.387 0.000 1.374 118 I CB -0.438 37.365 38.000 -0.328 0.000 1.057 118 I HN -0.052 nan 8.210 nan 0.000 0.413 119 K N 1.418 121.692 120.400 -0.210 0.000 2.063 119 K HA -0.214 4.104 4.320 -0.004 0.000 0.208 119 K C 2.099 178.607 176.600 -0.153 0.000 1.048 119 K CA 1.524 57.725 56.287 -0.143 0.000 0.928 119 K CB 0.067 32.528 32.500 -0.064 0.000 0.713 119 K HN 0.222 nan 8.250 nan 0.000 0.442 120 K N 0.038 120.348 120.400 -0.150 0.000 2.025 120 K HA -0.076 4.241 4.320 -0.004 0.000 0.207 120 K C 2.047 178.547 176.600 -0.167 0.000 1.049 120 K CA 1.342 57.554 56.287 -0.126 0.000 0.933 120 K CB -0.047 32.395 32.500 -0.096 0.000 0.714 120 K HN -0.025 nan 8.250 nan 0.000 0.438 121 V N 2.186 121.953 119.914 -0.246 0.000 2.343 121 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 121 V C 2.267 178.137 176.094 -0.373 0.000 1.051 121 V CA 1.593 63.720 62.300 -0.289 0.000 1.036 121 V CB -0.454 31.160 31.823 -0.348 0.000 0.654 121 V HN 0.276 nan 8.190 nan 0.000 0.451 122 L N 0.066 120.984 121.223 -0.507 0.000 2.046 122 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 122 L C 2.731 179.551 176.870 -0.083 0.000 1.077 122 L CA 1.604 56.230 54.840 -0.356 0.000 0.747 122 L CB -0.800 41.048 42.059 -0.351 0.000 0.896 122 L HN 0.372 nan 8.230 nan 0.000 0.432 123 A N 0.122 122.886 122.820 -0.093 0.000 1.972 123 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 123 A C 2.477 180.027 177.584 -0.058 0.000 1.169 123 A CA 1.855 53.864 52.037 -0.047 0.000 0.635 123 A CB -0.652 18.320 19.000 -0.046 0.000 0.810 123 A HN 0.542 nan 8.150 nan 0.000 0.446 124 S N -1.154 114.503 115.700 -0.072 0.000 2.474 124 S HA -0.030 4.437 4.470 -0.004 0.000 0.235 124 S C 1.315 175.885 174.600 -0.051 0.000 0.997 124 S CA 1.174 59.339 58.200 -0.058 0.000 0.949 124 S CB -0.038 63.128 63.200 -0.056 0.000 0.766 124 S HN 0.361 nan 8.310 nan 0.000 0.517 125 K N 1.181 121.558 120.400 -0.039 0.000 2.455 125 K HA 0.297 4.615 4.320 -0.004 0.000 0.206 125 K C -0.219 176.261 176.600 -0.200 0.000 1.027 125 K CA -0.034 56.233 56.287 -0.034 0.000 1.113 125 K CB -0.507 32.074 32.500 0.134 0.000 0.850 125 K HN 0.566 nan 8.250 nan 0.000 0.503 126 N N -0.134 118.463 118.700 -0.172 0.000 2.782 126 N HA -0.199 4.539 4.740 -0.004 0.000 0.251 126 N C -0.974 174.336 175.510 -0.333 0.000 1.101 126 N CA 0.272 53.180 53.050 -0.236 0.000 0.764 126 N CB -1.317 37.010 38.487 -0.266 0.000 1.122 126 N HN 0.063 nan 8.380 nan 0.000 0.561 127 F N 1.360 121.237 119.950 -0.122 0.000 2.375 127 F HA 0.452 4.976 4.527 -0.006 0.000 0.362 127 F C 1.650 177.491 175.800 0.068 0.000 1.129 127 F CA -0.238 57.673 58.000 -0.148 0.000 1.154 127 F CB 0.665 39.454 39.000 -0.352 0.000 1.205 127 F HN 0.035 nan 8.300 nan 0.000 0.513 128 G N 2.150 111.151 108.800 0.336 0.000 2.486 128 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.272 128 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.272 128 G C 0.746 175.782 174.900 0.227 0.000 1.426 128 G CA -0.363 44.873 45.100 0.225 0.000 1.058 128 G HN 0.502 nan 8.290 nan 0.000 0.531 129 D N -0.646 119.825 120.400 0.118 0.000 2.172 129 D HA -0.144 4.493 4.640 -0.004 0.000 0.196 129 D C 2.097 178.434 176.300 0.061 0.000 0.999 129 D CA 1.214 55.260 54.000 0.076 0.000 0.856 129 D CB -0.061 40.761 40.800 0.038 0.000 0.934 129 D HN 0.516 nan 8.370 nan 0.000 0.453 130 K N -0.287 120.121 120.400 0.013 0.000 2.063 130 K HA -0.202 4.116 4.320 -0.004 0.000 0.208 130 K C 2.088 178.598 176.600 -0.150 0.000 1.048 130 K CA 1.178 57.389 56.287 -0.126 0.000 0.928 130 K CB -0.163 32.169 32.500 -0.280 0.000 0.713 130 K HN 0.170 nan 8.250 nan 0.000 0.442 131 Y N 0.146 120.530 120.300 0.139 0.000 2.263 131 Y HA -0.062 4.485 4.550 -0.006 0.000 0.292 131 Y C 2.377 178.418 175.900 0.234 0.000 1.130 131 Y CA 1.023 59.242 58.100 0.199 0.000 1.179 131 Y CB -0.470 38.137 38.460 0.245 0.000 0.998 131 Y HN 0.181 nan 8.280 nan 0.000 0.532 132 A N 0.560 123.540 122.820 0.267 0.000 1.902 132 A HA -0.249 4.068 4.320 -0.004 0.000 0.217 132 A C 1.959 179.641 177.584 0.163 0.000 1.181 132 A CA 2.092 54.232 52.037 0.173 0.000 0.623 132 A CB -1.023 18.025 19.000 0.080 0.000 0.818 132 A HN 0.624 nan 8.150 nan 0.000 0.443 133 N N 0.076 118.835 118.700 0.098 0.000 2.120 133 N HA -0.087 4.651 4.740 -0.004 0.000 0.188 133 N C 1.987 177.521 175.510 0.040 0.000 1.024 133 N CA 0.961 54.041 53.050 0.050 0.000 0.852 133 N CB -0.255 38.235 38.487 0.005 0.000 1.003 133 N HN 0.513 nan 8.380 nan 0.000 0.424 134 A N 0.721 123.560 122.820 0.031 0.000 1.877 134 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 134 A C 1.684 179.216 177.584 -0.086 0.000 1.186 134 A CA 1.118 53.120 52.037 -0.058 0.000 0.620 134 A CB -1.039 17.905 19.000 -0.095 0.000 0.822 134 A HN 0.427 nan 8.150 nan 0.000 0.443 135 W N -0.288 121.029 121.300 0.029 0.000 2.374 135 W HA 0.012 4.671 4.660 -0.002 0.000 0.288 135 W C 2.695 179.230 176.519 0.026 0.000 1.218 135 W CA 1.328 58.698 57.345 0.042 0.000 1.245 135 W CB -0.124 29.364 29.460 0.047 0.000 1.126 135 W HN 0.403 nan 8.180 nan 0.000 0.545 136 A N 0.344 123.280 122.820 0.193 0.000 1.933 136 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 136 A C 1.893 179.512 177.584 0.058 0.000 1.175 136 A CA 1.691 53.799 52.037 0.119 0.000 0.628 136 A CB -0.546 18.502 19.000 0.079 0.000 0.814 136 A HN 0.303 nan 8.150 nan 0.000 0.444 137 K N -0.957 119.445 120.400 0.004 0.000 2.097 137 K HA -0.074 4.244 4.320 -0.004 0.000 0.205 137 K C 1.870 178.421 176.600 -0.081 0.000 1.050 137 K CA 1.248 57.506 56.287 -0.049 0.000 0.938 137 K CB -0.290 32.161 32.500 -0.083 0.000 0.718 137 K HN 0.397 nan 8.250 nan 0.000 0.442 138 L N 0.871 122.031 121.223 -0.105 0.000 2.072 138 L HA -0.104 4.234 4.340 -0.004 0.000 0.205 138 L C 1.940 178.768 176.870 -0.069 0.000 1.079 138 L CA 1.411 56.156 54.840 -0.159 0.000 0.752 138 L CB -0.273 41.633 42.059 -0.255 0.000 0.906 138 L HN -0.127 nan 8.230 nan 0.000 0.436 139 V N 0.285 120.250 119.914 0.087 0.000 2.490 139 V HA -0.277 3.841 4.120 -0.004 0.000 0.250 139 V C 2.772 178.930 176.094 0.107 0.000 1.061 139 V CA 1.498 63.919 62.300 0.202 0.000 1.064 139 V CB -1.330 30.648 31.823 0.257 0.000 0.670 139 V HN 0.603 nan 8.190 nan 0.000 0.461 140 A N -0.395 122.445 122.820 0.032 0.000 2.015 140 A HA -0.105 4.213 4.320 -0.004 0.000 0.219 140 A C 2.331 179.873 177.584 -0.070 0.000 1.163 140 A CA 1.615 53.648 52.037 -0.007 0.000 0.646 140 A CB -0.442 18.549 19.000 -0.015 0.000 0.806 140 A HN 0.368 nan 8.150 nan 0.000 0.448 141 V N -0.467 119.375 119.914 -0.120 0.000 2.427 141 V HA -0.199 3.919 4.120 -0.004 0.000 0.248 141 V C 2.508 178.486 176.094 -0.194 0.000 1.051 141 V CA 1.924 64.121 62.300 -0.171 0.000 1.048 141 V CB -0.623 31.053 31.823 -0.245 0.000 0.666 141 V HN 0.385 nan 8.190 nan 0.000 0.456 142 V N -0.460 119.315 119.914 -0.231 0.000 2.453 142 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 142 V C 2.407 178.301 176.094 -0.332 0.000 1.048 142 V CA 1.691 63.794 62.300 -0.329 0.000 1.049 142 V CB -0.722 30.792 31.823 -0.514 0.000 0.672 142 V HN 0.561 nan 8.190 nan 0.000 0.457 143 Q N 0.133 119.803 119.800 -0.217 0.000 2.170 143 Q HA -0.149 4.189 4.340 -0.004 0.000 0.203 143 Q C 2.340 178.280 176.000 -0.099 0.000 0.976 143 Q CA 1.581 57.305 55.803 -0.133 0.000 0.858 143 Q CB -0.395 28.334 28.738 -0.014 0.000 0.907 143 Q HN 0.675 nan 8.270 nan 0.000 0.433 144 A N 0.648 123.411 122.820 -0.094 0.000 2.125 144 A HA -0.001 4.317 4.320 -0.004 0.000 0.219 144 A C 1.990 179.534 177.584 -0.066 0.000 1.156 144 A CA 1.382 53.379 52.037 -0.067 0.000 0.671 144 A CB -0.250 18.711 19.000 -0.065 0.000 0.794 144 A HN 0.351 nan 8.150 nan 0.000 0.459 145 A N -1.281 121.481 122.820 -0.096 0.000 2.348 145 A HA 0.583 4.900 4.320 -0.004 0.000 0.224 145 A C 0.739 178.277 177.584 -0.077 0.000 1.227 145 A CA -0.178 51.812 52.037 -0.078 0.000 0.885 145 A CB -0.048 18.904 19.000 -0.081 0.000 0.933 145 A HN 0.386 nan 8.150 nan 0.000 0.506 146 L N 0.000 121.167 121.223 -0.093 0.000 2.949 146 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 146 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 146 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502